Benzoic acid, 4-(6-bromo-2-(((2-carboxyethyl)thio)methyl)-4-oxo-3(4H)-quinazolinyl)-2-hydroxy-, 1-methyl ester
Basic information
- CAS
155104-14-6- Standard SMILES
COC(=O)c1ccc(-n2c(CSCCC(=O)O)nc3ccc(Br)cc3c2=O)cc1O- InChIKey
MWKULZQHDOFDKW-UHFFFAOYSA-N- Molecular formula
- C20H17BrN2O6S
- Average molar mass
- 493.3 g/mol
- Monoisotopic mass
- 491.99907
Names & identifiers
- Preferred name
- Benzoic acid, 4-(6-bromo-2-(((2-carboxyethyl)thio)methyl)-4-oxo-3(4H)-quinazolinyl)-2-hydroxy-, 1-methyl ester
- IUPAC
- 3-[[6-bromo-3-(3-hydroxy-4-methoxycarbonylphenyl)-4-oxoquinazolin-2-yl]methylsulfanyl]propanoic acid
- English name
- 3-[[6-bromo-3-(3-hydroxy-4-methoxycarbonyl-phenyl)-4-oxo-quinazolin-2- yl]methylsulfanyl]propanoic acid
- Molecular formula
- C20H17BrN2O6S
- Molecular weight
- 493.33
Names & synonyms
155104-14-6Benzoic acid, 4-(6-bromo-2-(((2-carboxyethyl)thio)methyl)-4-oxo-3(4H)-quinazolinyl)-2-hydroxy-, 1-methyl esterRefChem:3274543-[[6-bromo-3-(3-hydroxy-4-methoxycarbonylphenyl)-4-oxoquinazolin-2-yl]methylsulfanyl]propanoic acidDTXSID309351343-[[6-bromo-3-(3-hydroxy-4-methoxycarbonyl-phenyl)-4-oxo-quinazolin-2- yl]methylsulfanyl]propanoic a3-[({6-Bromo-3-[3-hydroxy-4-(methoxycarbonyl)phenyl]-4-oxo-3,4-dihydroquinazolin-2-yl}methyl)sulfanyl]propanoic acid3-[[6-bromo-3-(3-hydroxy-4-methoxycarbonyl-phenyl)-4-oxo-quinazolin-2- yl]methylsulfanyl]propanoic acidBenzoic acid, 4-[6-bromo-2-[[(2-carboxyethyl)thio]methyl]-4-oxo-3(4H)-quinazolinyl]-2-hydroxy-, 1-methyl ester
Database identifiers
- CAS
155104-14-6- PubChem CID
- 3074072
- DTXSID
DTXSID30935134
Properties
Computed structural properties
- XLogP
- 3.4
- Topological polar surface area
- 142 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 8
- Rotatable bonds
- 8
- Heavy atoms
- 30
- Formal charge
- 0
- Complexity
- 705
Physicochemical properties
- Boiling point
- 708.9 · 708.9±70.0 °C(Predicted)
- Density
- 1.62 · 1.62±0.1 g/cm3(Predicted)
- pka
- 4.3 · 4.30±0.10(Predicted)
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Compound notes
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